Information card for entry 7113065

Structure parameters

• Formula: C82 H66 Mo N8 P3 S6
• Calculated formula: C82 H66 Mo N8 P3 S6
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.S=C=N[Mo](N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S.N#CC.N#CC
• Title of publication: Substantial exchange coupling for {Mo-NCS-M} combination: illustration for 1-D [{Mo(NCS)6}{NiL}2(NCS)]n.
• Authors of publication: Mousavi, Maliheh; Béreau, Virgine; Desplanches, Cédric; Duhayon, Carine; Sutter, Jean-Pascal
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 40
• Pages of publication: 7519 - 7521
• a: 12.9236 ± 0.0006 Å
• b: 13.2332 ± 0.0006 Å
• c: 25.9506 ± 0.0013 Å
• α: 88.192 ± 0.002°
• β: 79.845 ± 0.003°
• γ: 62.372 ± 0.002°
• Cell volume: 3864 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0297
• Weighted residual factors for all reflections included in the refinement: 0.0289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No